5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene

C25H22F2 — CID 23531433

IUPAC5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene
SMILESCCCc1ccc(-c2ccc(C#Cc3c(F)cc(CC)cc3F)cc2)cc1
InChIInChI=1S/C25H22F2/c1-3-5-19-6-11-21(12-7-19)22-13-8-20(9-14-22)10-15-23-24(26)16-18(4-2)17-25(23)27/h6-9,11-14,16-17H,3-5H2,1-2H3
InChIKeyBUVFXQQCFVZRSL-UHFFFAOYSA-N
MW360.45 g/mol
LogP6.55
Rot. Bonds4

About 5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene

5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene (PubChem CID 23531433) has the molecular formula C25H22F2 and a molecular weight of 360.45 g/mol. Its IUPAC name is 5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene
PubChem CID23531433
Molecular FormulaC25H22F2
Molecular Weight360.45 g/mol
Exact Mass360.17
IUPAC Name5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene
SMILESCCCc1ccc(-c2ccc(C#Cc3c(F)cc(CC)cc3F)cc2)cc1
InChIInChI=1S/C25H22F2/c1-3-5-19-6-11-21(12-7-19)22-13-8-20(9-14-22)10-15-23-24(26)16-18(4-2)17-25(23)27/h6-9,11-14,16-17H,3-5H2,1-2H3
InChIKeyBUVFXQQCFVZRSL-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.45
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene?
The IUPAC name of 5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene (CID 23531433) is 5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene?
The canonical SMILES for 5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene is CCCc1ccc(-c2ccc(C#Cc3c(F)cc(CC)cc3F)cc2)cc1.
What is the InChIKey of 5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene?
The InChIKey is BUVFXQQCFVZRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2/c1-3-5-19-6-11-21(12-7-19)22-13-8-20(9-14-22)10-15-23-24(26)16-18(4-2)17-25(23)27/h6-9,11-14,16-17H,3-5H2,1-2H3.
What are the key properties of 5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene?
5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene has a molecular weight of 360.45 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 23531433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).